@article { ISI:000325389000001,
	title = {Understanding the orientation of water molecules around the phosphate and attached functional groups in a phospholipid molecule: a DFT-based study},
	journal = {Molecular Simulation},
	volume = {39},
	number = {12},
	year = {2013},
	month = {OCT},
	pages = {937-955},
	publisher = {TAYLOR \& FRANCIS LTD},
	address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND},
	abstract = {<p>The adsorption of water molecules around a polar region (in particular around the phosphate moiety) in the phospholipid molecules is studied in this work. Phospholipid molecules with different functional groups are known to respond differently to the water molecules. Hence, we attempt to study the adsorption of water molecules around the phosphate group as a consequence of the change of functional group attached to the phosphate group, viz. phosphatidyl ethanolamine (PE), phosphatidyl choline (PC) and phosphatidyl glycerol (PG). As the latter is anionic in nature, the charge is compensated by Na+ counterion. Up to seven water molecules are adsorbed around the phosphate groups in model systems mimicking phospholipid molecule. The corresponding changes in the structural and electronic aspects are analysed. The significant difference between the PE and PC model systems is the formation of clathrate-like structure in the latter. Itisnoticed that as the number of water molecules increases to seven, both the hydrogen atoms in the water molecule participate in hydrogen bonding. However, in the PG model system, the charge-compensating counterion prevents the water molecule to form clathrate-like structures. The adsorption sites for water molecules are validated by density functional theory-based reactivity descriptors, viz. Fukui functions in the PE model system.</p>},
	keywords = {cHelpG, DMPC, DMPE, DMPG, Fukui functions, Hydration},
	issn = {0892-7022},
	doi = {10.1080/08927022.2013.783701},
	author = {Mishra, Deepti and Das, Susanta and Krishnamurthy, Sailaja and Pal, Sourav}
}
@article {46169,
	title = {Role of structural distortion in stabilizing electrosynthesized blue emitting phosphorene quantum dots},
	journal = {Journal of Physical Chemistry Letters},
	volume = {10},
	year = {2019},
	month = {MAR },
	pages = {973-980},
	type = {Article},
	abstract = {<p>Luminescent phosphorene quantum dots (PQDs) have emerged as fascinating nanomaterials for potential applications in optoelectronics, catalysis, and sensing. Herein, we investigate the structural distortion of black phosphorus (BP) under an applied electric field to yield blue luminescent PQDs [average diameter 8 +/- 1.5 nm (N = 60)]. The electrosynthesized PQDs exhibit photoluminescence emission independent of excitation wavelength with 84\% quantum efficiency. Structural distortion that occurred during the transformation of BP to PQDs is confirmed by results obtained during transmission electron microscopy, X-ray diffraction and X-ray photoelectron spectroscopy. Further, using first-principles-based density functional theory, calculations on oxygenated and nonoxygenated PQDs augment the experimental observations that an optimum oxygen content maintains the structural integrity of PQDs, above which the structural robustness of PQDs is drastically diminished.</p>
},
	issn = {1948-7185},
	doi = {10.1021/acs.jpclett.8b03600},
	author = {Valappil, Manila Ozhukil and Joshi, Krati and John, Lisa and Krishnamurthy, Sailaja and Jana, Bikash and Patra, Amitava and Pillai, Vijayamohanan K. and Alwarappan, Subbiah}
}
